4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 569289
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)c2c(ncs2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1scnc1C)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H18N4O4S/c1-12-15(27-11-19-12)16(23)21-8-5-18(6-9-21,17(24)25)22-7-4-13(20-22)14-3-2-10-26-14/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,24,25)
• InChIKey: XLRPOLAKDVRCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7324214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5390935
• LogD (pH = 7.4): -2.0622177
• Log P: 1.231036
• 摩尔折射率: 108.2177 cm^3
• 极化性: 37.863205 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.44
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4